N-{[2-(3-chlorophenyl)-7-methylquinolin-3-yl]methyl}-N-(3-methoxypropyl)furan-2-carboxamide

• ChemBase编号: 438459
• 分子式: C26H25ClN2O3
• 平均质量: 448.9413
• 单一同位素质量: 448.15537035
• SMILES: n1c(c(CN(C(=O)c2occc2)CCCOC)cc2c1cc(cc2)C)c1cc(Cl)ccc1
• Canonical SMILES: COCCCN(C(=O)c1ccco1)Cc1cc2ccc(cc2nc1c1cccc(c1)Cl)C
• InChI: InChI=1S/C26H25ClN2O3/c1-18-9-10-19-15-21(25(28-23(19)14-18)20-6-3-7-22(27)16-20)17-29(11-5-12-31-2)26(30)24-8-4-13-32-24/h3-4,6-10,13-16H,5,11-12,17H2,1-2H3
• InChIKey: QTCUFYSNPGUFGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-chlorophenyl)-7-methylquinolin-3-yl]methyl}-N-(3-methoxypropyl)furan-2-carboxamide
• IUPAC传统名: N-{[2-(3-chlorophenyl)-7-methylquinolin-3-yl]methyl}-N-(3-methoxypropyl)furan-2-carboxamide
• 别名: N-{[2-(3-chlorophenyl)-7-methyl-3-quinolinyl]methyl}-N-(3-methoxypropyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.3755283
• LogD (pH = 7.4): 5.377118
• Log P: 5.3771386
• 摩尔折射率: 126.3737 cm^3
• 极化性: 50.724396 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.33
• LOG S: -5.89
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7